8,12-Dimethyl-4-propan-2-yl-2,5-dioxatetracyclo[6.4.0.01,3.04,6]dodecane
| Internal ID | ff05f846-7aba-4c12-b29f-4705f4064489 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 8,12-dimethyl-4-propan-2-yl-2,5-dioxatetracyclo[6.4.0.01,3.04,6]dodecane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O2/c1-9(2)14-11(16-14)8-13(4)7-5-6-10(3)15(13)12(14)17-15/h9-12H,5-8H2,1-4H3 |
| InChI Key | GTIZRJOCKYADON-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O2 |
| Molecular Weight | 236.35 g/mol |
| Exact Mass | 236.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 25.10 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.15 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 8,12-Dimethyl-4-propan-2-yl-2,5-dioxatetracyclo[6.4.0.01,3.04,6]dodecane](https://plantaedb.com/storage/docs/compounds/2023/11/812-dimethyl-4-propan-2-yl-25-dioxatetracyclo640013046dodecane.jpg "2D Structure of 8,12-Dimethyl-4-propan-2-yl-2,5-dioxatetracyclo[6.4.0.01,3.04,6]dodecane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | + | 0.8224 | 82.24% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.3613 | 36.13% |
| OATP2B1 inhibitior | - | 0.8525 | 85.25% |
| OATP1B1 inhibitior | + | 0.9349 | 93.49% |
| OATP1B3 inhibitior | + | 0.9701 | 97.01% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9195 | 91.95% |
| P-glycoprotein inhibitior | - | 0.9189 | 91.89% |
| P-glycoprotein substrate | - | 0.7948 | 79.48% |
| CYP3A4 substrate | + | 0.5493 | 54.93% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.7103 | 71.03% |
| CYP3A4 inhibition | - | 0.9614 | 96.14% |
| CYP2C9 inhibition | - | 0.6582 | 65.82% |
| CYP2C19 inhibition | - | 0.5919 | 59.19% |
| CYP2D6 inhibition | - | 0.9330 | 93.30% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.8595 | 85.95% |
| CYP inhibitory promiscuity | - | 0.9166 | 91.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.6759 | 67.59% |
| Eye corrosion | - | 0.9443 | 94.43% |
| Eye irritation | - | 0.6863 | 68.63% |
| Skin irritation | - | 0.6519 | 65.19% |
| Skin corrosion | - | 0.9373 | 93.73% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7532 | 75.32% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5679 | 56.79% |
| skin sensitisation | - | 0.5548 | 55.48% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6104 | 61.04% |
| Acute Oral Toxicity (c) | III | 0.6265 | 62.65% |
| Estrogen receptor binding | + | 0.5746 | 57.46% |
| Androgen receptor binding | + | 0.5543 | 55.43% |
| Thyroid receptor binding | + | 0.6650 | 66.50% |
| Glucocorticoid receptor binding | + | 0.5904 | 59.04% |
| Aromatase binding | + | 0.5762 | 57.62% |
| PPAR gamma | - | 0.5866 | 58.66% |
| Honey bee toxicity | - | 0.7735 | 77.35% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8068 | 80.68% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.60% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.34% | 96.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 91.50% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.34% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.11% | 91.11% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 88.37% | 99.18% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.14% | 96.38% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.20% | 95.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.65% | 97.14% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.74% | 91.03% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 85.58% | 99.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.36% | 96.21% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.98% | 82.69% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.99% | 95.58% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.74% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.62% | 97.79% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 82.50% | 95.34% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.07% | 95.50% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 81.57% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.92% | 93.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.84% | 93.04% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.65% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.28% | 95.89% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.12% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| Guarea guidonia |
| PubChem | 163040567 |
| LOTUS | LTS0160416 |
| wikiData | Q105018826 |